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Supplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?"

dc.creatorGruden, Maja
dc.creatorZlatar, Matija
dc.date.accessioned2021-04-20T09:30:25Z
dc.date.available2021-04-20T09:30:25Z
dc.date.issued2020
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4471
dc.description.abstractAdditional computational results: Energy decomposition analysis of [Fe(CO)3]2−– CO at SR-ZORA-BP86-D4/TZP and SR-ZORA-BHandHLYP/TZP level of theory; energy decomposition analysis of [Fe(CO)3–NO]¯ for different fragmentation patterns at SR-ZORA-BP86-D4/TZP level of theory; energy decomposition analysis of [Fe(CO)3–NO]¯ for different fragmentation patterns, at SR-ZORA-BHandHLYP/TZP level of theory.en
dc.language.isoensr
dc.publisherSpringer Naturesr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200168/RS//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//sr
dc.relation.isreferencedbyhttps://doi.org/10.1007/s00214-020-02639-3
dc.relation.isreferencedbyhttp://cer.ihtm.bg.ac.rs/handle/123456789/3595
dc.relation.isreferencedbyhttp://cer.ihtm.bg.ac.rs/handle/123456789/3596
dc.rightsopenAccesssr
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.sourceTheoretical Chemistry Accountssr
dc.subjectChemical bondingsr
dc.subjectEnergy decomposition analysissr
dc.subjectDFTsr
dc.subjectOxidation statessr
dc.subjectIron complexessr
dc.subjectElectronic structuresr
dc.subjectNitrosyl ligandsr
dc.subjectNon-innocent ligandsr
dc.titleSupplementary material for: "What is the nature of bonding in [Fe(CO)3(NO)]− and [Fe(CO)4]2−?"en
dc.typedatasetsr
dc.rights.licenseBYsr
dcterms.abstractГруден, Маја; Златар, Матија;
dc.description.otherThis is the supplementary material for: Gruden, M.,& Zlatar, M. (2020). What is the nature of bonding in Fe(CO)3(NO)− and Fe(CO)4 2−?. Theoretical Chemistry Accounts, Springer Nature., 139(7), 126. [https://doi.org/10.1007/s00214-020-02639-3]
dc.description.otherThe published version of the article: [http://cer.ihtm.bg.ac.rs/handle/123456789/3595]
dc.description.otherThe peer-reviewed version of the article: [http://cer.ihtm.bg.ac.rs/handle/123456789/3596]
dc.identifier.rcubhttps://hdl.handle.net/21.15107/rcub_cer_4471
dc.identifier.fulltexthttps://cer.ihtm.bg.ac.rs/bitstream/id/19907/214_2020_2639_MOESM1_ESM.pdf
dc.type.versionpublishedVersionsr


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